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A mixed basis set of slater and gaussian functions for molecular calculations
Author(s) -
Colle Renato,
Fortunelli Alessandro,
Salvetti Oriano
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560290614
Subject(s) - gaussian , basis (linear algebra) , slater determinant , basis function , basis set , set (abstract data type) , statistical physics , computational chemistry , mathematics , physics , quantum mechanics , chemistry , computer science , density functional theory , geometry , atomic orbital , programming language , electron
A procedure for using simultaneously Slater and Gaussian basis functions in molecular calculations is presented here. The analytic expressions of the integral prototypes involving both Slater and Gaussian functions are explicitly derived.